(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one

C19H25N3O3S — CID 52509687

IUPAC(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1OC
InChIInChI=1S/C19H25N3O3S/c1-11(2)18-20-21-19(22(18)14-7-8-14)26-12(3)17(23)13-6-9-15(24-4)16(10-13)25-5/h6,9-12,14H,7-8H2,1-5H3/t12-/m0/s1
InChIKeyUDFNODQLQMOVCD-LBPRGKRZSA-N
MW375.49 g/mol
LogP4.12
Rot. Bonds8

About (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one

(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 52509687) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID52509687
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1OC
InChIInChI=1S/C19H25N3O3S/c1-11(2)18-20-21-19(22(18)14-7-8-14)26-12(3)17(23)13-6-9-15(24-4)16(10-13)25-5/h6,9-12,14H,7-8H2,1-5H3/t12-/m0/s1
InChIKeyUDFNODQLQMOVCD-LBPRGKRZSA-N
XLogP4.12
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51099602
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 51099617
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94799372
1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17403291
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 60603755
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55425272
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51128680
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 60603523
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 60603421
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one (CID 52509687) is (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1OC.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is UDFNODQLQMOVCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-11(2)18-20-21-19(22(18)14-7-8-14)26-12(3)17(23)13-6-9-15(24-4)16(10-13)25-5/h6,9-12,14H,7-8H2,1-5H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one?
(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 375.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 52509687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).